N-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C41H48ClF2N11O5 — CID 167440006

IUPACN-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCN(c2cc(C(=O)N3CCC(CCCCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C41H48ClF2N11O5/c42-31-5-4-26(19-33(31)52-17-11-35(56)48-41(52)59)40(58)51-15-6-25(7-16-51)3-1-2-12-50-13-8-27(9-14-50)55-23-32(36(49-55)37(43)44)46-39(57)30-21-45-54-18-10-34(47-38(30)54)53-22-29-20-28(53)24-60-29/h4-5,10,18-19,21,23,25,27-29,37H,1-3,6-9,11-17,20,22,24H2,(H,46,57)(H,48,56,59)/t28-,29-/m1/s1
InChIKeyMTWXPYACUXBZGB-FQLXRVMXSA-N
MW848.36 g/mol
LogP5.55
Rot. Bonds12

About N-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167440006) has the molecular formula C41H48ClF2N11O5 and a molecular weight of 848.36 g/mol. Its IUPAC name is N-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167440006
Molecular FormulaC41H48ClF2N11O5
Molecular Weight848.36 g/mol
Exact Mass847.35
IUPAC NameN-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCN(c2cc(C(=O)N3CCC(CCCCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C41H48ClF2N11O5/c42-31-5-4-26(19-33(31)52-17-11-35(56)48-41(52)59)40(58)51-15-6-25(7-16-51)3-1-2-12-50-13-8-27(9-14-50)55-23-32(36(49-55)37(43)44)46-39(57)30-21-45-54-18-10-34(47-38(30)54)53-22-29-20-28(53)24-60-29/h4-5,10,18-19,21,23,25,27-29,37H,1-3,6-9,11-17,20,22,24H2,(H,46,57)(H,48,56,59)/t28-,29-/m1/s1
InChIKeyMTWXPYACUXBZGB-FQLXRVMXSA-N
XLogP5.55
TPSA162.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.36
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167440006) is N-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCN(c2cc(C(=O)N3CCC(CCCCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)ccc2Cl)C(=O)N1.
What is the InChIKey of N-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MTWXPYACUXBZGB-FQLXRVMXSA-N. The full InChI is InChI=1S/C41H48ClF2N11O5/c42-31-5-4-26(19-33(31)52-17-11-35(56)48-41(52)59)40(58)51-15-6-25(7-16-51)3-1-2-12-50-13-8-27(9-14-50)55-23-32(36(49-55)37(43)44)46-39(57)30-21-45-54-18-10-34(47-38(30)54)53-22-29-20-28(53)24-60-29/h4-5,10,18-19,21,23,25,27-29,37H,1-3,6-9,11-17,20,22,24H2,(H,46,57)(H,48,56,59)/t28-,29-/m1/s1.
What are the key properties of N-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 848.36 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]butyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167440006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).